CID 81235

6764-27-8

Structural Information

Molecular Formula
C17H13N3O4S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CC#N)S(=O)(=O)O
InChI
InChI=1S/C17H13N3O4S2/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24)
InChIKey
ITAIHDRPLZCUND-UHFFFAOYSA-N
Compound name
2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.03476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04204 179.5
[M+Na]+ 410.02398 190.1
[M+NH4]+ 405.06858 182.3
[M+K]+ 425.99792 180.7
[M-H]- 386.02748 174.3
[M+Na-2H]- 408.00943 182.4
[M]+ 387.03421 179.4
[M]- 387.03531 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.